Crystal structures of two 2,3-diaryl-2,3-di-hydro-4H -1,3-benzo-thia-zin-4-ones

Acta Crystallographica. Section E, Crystallographic Communications
Hemant P YennawarLee J Silverberg

Abstract

The syntheses and crystal structures of 2,3-bis-[3-(tri-fluoro-meth-yl)phen-yl]-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one (di-m-CF3; C22H13F6NOS) (1) and 2,3-bis-(4-methyl-phen-yl)-2,3-di-hydro-4H-1,3-benzo-thia-zin-4-one (di-p-CH3; C22H19NOS) (2) are reported. Each structure is racemic: the asymmetric unit of 2 consists of two mol-ecules. In both 1 and 2, the six-membered 1,3-thia-zine ring is close to an envelope conformation with the chiral C atom forming the flap. In 1, the 2-aryl group is pseudo-equatorial, while in 2 it is pseudo-axial. In 1, the pendant aryl rings form a V shape with an inter-centroid distance of 3.938 (3) Å and an acute dihedral angle of 48.3 (2)° between them. Both CF3 groups are disordered over two orientations in 0.687 (19):0.313 (19) and 0.667 (16):0.33 (16) ratios. In each of the independent mol-ecules of 2, the aryl rings are almost orthogonal to each other [dihedral angles = 85.50 (12) and 86.07 (11)°]. In both structures, the chiral C atom and the O atoms participate in C-H⋯O-type hydrogen bonding between symmetry-related mol-ecules of 1 or the independent enanti-omers in 2, forming chains along the c-axis direction in 1 and the b-axis direction in 2. Additionally, in 1, π-π contacts of both face...Continue Reading

References

Dec 25, 2007·Acta Crystallographica. Section A, Foundations of Crystallography·George M Sheldrick
Jul 15, 2009·Bioorganic & Medicinal Chemistry·Afshin ZarghiMehdi Hedayati
Jan 24, 2014·Acta Crystallographica. Section E, Structure Reports Online·Hemant P YennawarJohn Tierney
May 16, 2014·Acta Crystallographica. Section E, Structure Reports Online·Hemant P YennawarLee J Silverberg
Jan 28, 2015·ACS Combinatorial Science·Denis KrögerJürgen Martens
Jun 2, 2015·Acta Crystallographica. Section E, Crystallographic Communications·Hemant YennawarLee J Silverberg
Mar 6, 2016·Bioorganic & Medicinal Chemistry Letters·Zhuqing YinXiaoliu Li
Aug 19, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Hemant P YennawarLee J Silverberg

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Citations

Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Carina SchlesingerMartin U Schmidt

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